6CJV
Carbonic anhydrase IX-mimic in complex with sucralose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.820, 41.446, 71.740 |
| Unit cell angles | 90.00, 103.97, 90.00 |
Refinement procedure
| Resolution | 31.874 - 1.547 |
| R-factor | 0.1628 |
| Rwork | 0.162 |
| R-free | 0.18540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.448 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.870 | 31.870 | 1.570 |
| High resolution limit [Å] | 1.550 | 8.470 | 1.550 |
| Rmerge | 0.049 | 0.022 | 0.588 |
| Rmeas | 0.058 | 0.026 | 0.700 |
| Rpim | 0.031 | 0.014 | 0.376 |
| Total number of observations | 115616 | 753 | 5348 |
| Number of reflections | 34898 | 228 | 1653 |
| <I/σ(I)> | 14.6 | 44 | 2.2 |
| Completeness [%] | 99.4 | 97.8 | 96.5 |
| Redundancy | 3.3 | 3.3 | 3.2 |
| CC(1/2) | 0.999 | 0.999 | 0.809 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M sodium citrate, 50mM Tris-HCl |
